(3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H21BrN2O4 — CID 98360324

About (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360324) has the molecular formula C28H21BrN2O4 and a molecular weight of 529.39 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360324
• Molecular Formula: C28H21BrN2O4
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.07
• IUPAC Name: (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(-c4ccc(Br)cc4)o3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H21BrN2O4/c29-20-13-11-19(12-14-20)22-15-16-23(34-22)25-24-26(35-31(25)21-9-5-2-6-10-21)28(33)30(27(24)32)17-18-7-3-1-4-8-18/h1-16,24-26H,17H2/t24-,25-,26-/m1/s1
• InChIKey: IAEWLCZYJRLYIV-TWJOJJKGSA-N
• XLogP: 5.76
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360324) is (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(-c4ccc(Br)cc4)o3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1.

What is the InChIKey of (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is IAEWLCZYJRLYIV-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H21BrN2O4/c29-20-13-11-19(12-14-20)22-15-16-23(34-22)25-24-26(35-31(25)21-9-5-2-6-10-21)28(33)30(27(24)32)17-18-7-3-1-4-8-18/h1-16,24-26H,17H2/t24-,25-,26-/m1/s1.

What are the key properties of (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 529.39 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).